4-[[2-[(1-benzylindol-5-yl)amino]-6-(ethylamino)pyrimidin-4-yl]amino]cyclohexan-1-ol

C27H32N6O — CID 24825971

IUPAC4-[[2-[(1-benzylindol-5-yl)amino]-6-(ethylamino)pyrimidin-4-yl]amino]cyclohexan-1-ol
SMILESCCNc1cc(NC2CCC(O)CC2)nc(Nc2ccc3c(ccn3Cc3ccccc3)c2)n1
InChIInChI=1S/C27H32N6O/c1-2-28-25-17-26(29-21-8-11-23(34)12-9-21)32-27(31-25)30-22-10-13-24-20(16-22)14-15-33(24)18-19-6-4-3-5-7-19/h3-7,10,13-17,21,23,34H,2,8-9,11-12,18H2,1H3,(H3,28,29,30,31,32)
InChIKeyYVXCDLCJCIDFHE-UHFFFAOYSA-N
MW456.59 g/mol
LogP5.37
Rot. Bonds8

About 4-[[2-[(1-benzylindol-5-yl)amino]-6-(ethylamino)pyrimidin-4-yl]amino]cyclohexan-1-ol

4-[[2-[(1-benzylindol-5-yl)amino]-6-(ethylamino)pyrimidin-4-yl]amino]cyclohexan-1-ol (PubChem CID 24825971) has the molecular formula C27H32N6O and a molecular weight of 456.59 g/mol. Its IUPAC name is 4-[[2-[(1-benzylindol-5-yl)amino]-6-(ethylamino)pyrimidin-4-yl]amino]cyclohexan-1-ol.

Molecular Properties

Compound Name4-[[2-[(1-benzylindol-5-yl)amino]-6-(ethylamino)pyrimidin-4-yl]amino]cyclohexan-1-ol
PubChem CID24825971
Molecular FormulaC27H32N6O
Molecular Weight456.59 g/mol
Exact Mass456.26
IUPAC Name4-[[2-[(1-benzylindol-5-yl)amino]-6-(ethylamino)pyrimidin-4-yl]amino]cyclohexan-1-ol
SMILESCCNc1cc(NC2CCC(O)CC2)nc(Nc2ccc3c(ccn3Cc3ccccc3)c2)n1
InChIInChI=1S/C27H32N6O/c1-2-28-25-17-26(29-21-8-11-23(34)12-9-21)32-27(31-25)30-22-10-13-24-20(16-22)14-15-33(24)18-19-6-4-3-5-7-19/h3-7,10,13-17,21,23,34H,2,8-9,11-12,18H2,1H3,(H3,28,29,30,31,32)
InChIKeyYVXCDLCJCIDFHE-UHFFFAOYSA-N
XLogP5.37
TPSA87.03 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.59
LogP ≤ 55.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 4-[[2-[(1-benzylindol-5-yl)amino]-6-(ethylamino)pyrimidin-4-yl]amino]cyclohexan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(1-benzylindol-5-yl)amino]-6-(ethylamino)pyrimidin-4-yl]amino]cyclohexan-1-ol?
The IUPAC name of 4-[[2-[(1-benzylindol-5-yl)amino]-6-(ethylamino)pyrimidin-4-yl]amino]cyclohexan-1-ol (CID 24825971) is 4-[[2-[(1-benzylindol-5-yl)amino]-6-(ethylamino)pyrimidin-4-yl]amino]cyclohexan-1-ol.
What is the SMILES notation for 4-[[2-[(1-benzylindol-5-yl)amino]-6-(ethylamino)pyrimidin-4-yl]amino]cyclohexan-1-ol?
The canonical SMILES for 4-[[2-[(1-benzylindol-5-yl)amino]-6-(ethylamino)pyrimidin-4-yl]amino]cyclohexan-1-ol is CCNc1cc(NC2CCC(O)CC2)nc(Nc2ccc3c(ccn3Cc3ccccc3)c2)n1.
What is the InChIKey of 4-[[2-[(1-benzylindol-5-yl)amino]-6-(ethylamino)pyrimidin-4-yl]amino]cyclohexan-1-ol?
The InChIKey is YVXCDLCJCIDFHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N6O/c1-2-28-25-17-26(29-21-8-11-23(34)12-9-21)32-27(31-25)30-22-10-13-24-20(16-22)14-15-33(24)18-19-6-4-3-5-7-19/h3-7,10,13-17,21,23,34H,2,8-9,11-12,18H2,1H3,(H3,28,29,30,31,32).
What are the key properties of 4-[[2-[(1-benzylindol-5-yl)amino]-6-(ethylamino)pyrimidin-4-yl]amino]cyclohexan-1-ol?
4-[[2-[(1-benzylindol-5-yl)amino]-6-(ethylamino)pyrimidin-4-yl]amino]cyclohexan-1-ol has a molecular weight of 456.59 g/mol, XLogP of 5.37, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[(1-benzylindol-5-yl)amino]-6-(ethylamino)pyrimidin-4-yl]amino]cyclohexan-1-ol is sourced from PubChem (CID 24825971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).